Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115

La Plata, 1900

Argentina

SCHOLARLY PAPERS

71

DOWNLOADS

228

SSRN CITATIONS
Rank 40,668

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Top 40,668

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0

CROSSREF CITATIONS

13

Scholarly Papers (71)

1.

Calculation of Molecular Polarizability and Water Solubility of Alkanes and Alcohols

Science Direct Working Paper No S1574-0331(04)70414-2
Number of pages: 13 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Pablo Duchowicz and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 23 (508,967)

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Physical Chemistry > Theoretical Chemistry, physchem/0101001

2.

Study of the Occurrence of Tautomeric Forms of Ureas and Thioureas by Mass Spectrometry

Science Direct Working Paper No S1574-0331(04)70861-9
Number of pages: 14 Posted: 22 May 2017 Last Revised: 30 Dec 2017
Eduardo Alberto Castro, PE Allgretti, V. Peroncini and Jorge Furlong
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 14 (562,361)

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Tautomerism, Ureas, Thioureas, Mass Spectrometry, Imidolization

3.

Mass Spectral and Theoretical Studies on the Tautomerism of Β-Diketones

Science Direct Working Paper No S1574-0331(04)70095-8
Number of pages: 11 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 12 (574,890)

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Organic Chemistry > Synthetic Chemistry, orgchem/0110002

4.

Topological and Nbo Analysis of Hydrogen Bonding Interactions Involving C-H---O Bonds

Science Direct Working Paper No S1574-0331(04)70465-8
Number of pages: 23 Posted: 26 May 2017 Last Revised: 23 Dec 2017
Gladis Sosa, Nélida Peruchena, Rubén Contreras and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste - Facultad de Ciencias Exactas y Naturales y Agrimensura, Ciudad Universitaria - Departamento de Física and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 11 (581,171)

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Bader´s AIM Theory, Hydrogen bonding, NBO, Intermolecular Interactions, Charge Transfer.

5.

An Improved Qsar Analysis of the Toxicity of Aliphatic Carboxylic Acids

Science Direct Working Paper No S1574-0331(04)70268-4
Number of pages: 11 Posted: 26 May 2017 Last Revised: 09 Dec 2017
Fabiana P. Maguna, F. Maguna, MB Núnez, NB Okulik and Eduardo Alberto Castro
affiliation not provided to SSRN, Universidad Nacional del Nordeste - Facultad de Agroindustrias, Universidad Nacional del Nordeste - Facultad de Agroindustrias, Universidad Nacional del Nordeste - Facultad de Agroindustrias and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 8 (600,550)

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Carboxylic acids, QSAR analysis, log(IGC) data

6.

3d and 4d Molecular Models Derived from the Ideal Symmetry Method. Prediction of Alkanes Normal Boiling Points

Science Direct Working Paper No S1574-0331(04)70075-2
Number of pages: 19 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Germán Krenkel, Andrey Toropov and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Ingeniería de la Producción, Facultad de Ingeniería, Vostok Holding Innovation Company and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 8 (600,550)

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Physical Chemistry > Computational Chemistry, physchem/0110005

7.

About Orthogonal Descriptors in Qspr/Qsar Theories

Science Direct Working Paper No S1574-0331(04)70662-1
Number of pages: 12 Posted: 07 Jun 2017 Last Revised: 13 Jan 2018
Eduardo Alberto Castro, F.M. Fernandez and P.R. Duchowicz
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 7 (607,102)

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Physical Chemistry > Theoretical Chemistry, physchem/0305008

8.

Mass Spectrometric Analysis and Theoretical Calculations for the Occurrence of Tautomeric Structures of Selected 3(2h)Isoquinolinones

Science Direct Working Paper No S1574-0331(04)70394-X
Number of pages: 9 Posted: 01 Jun 2017 Last Revised: 16 Dec 2017
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 7 (607,102)

Abstract:

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Physical Chemistry > Theoretical Chemistry, physchem/0011010

9.

Modeling the Solubility of Aliphatic Alcohols Via Molecular Descriptors

Science Direct Working Paper No S1574-0331(04)70415-4
Number of pages: 10 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Gustavo Romanelli, Claudia Martino and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 7 (607,102)

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Physical Chemistry > Theoretical Chemistry, physchem/0101002

10.

Current Theoretical Methods Applied to Study Cyclodextrins and Their Complexes

Science Direct Working Paper No S1574-0331(04)70225-8
Number of pages: 43 Posted: 23 May 2017 Last Revised: 09 Dec 2017
Eduardo Alberto Castro and DJ Barbiric
Universidad Nacional de La Plata - Departamento de Quimica and University of Buenos Aires (UBA) - Departamento de Fisicoquímica
Downloads 7 (607,102)

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Physical Chemistry > Theoretical Chemistry, physchem/0203005

11.

Mass Spectrometry as a Valuable Tool for the Study of Tautomerism of Amides and Thioamides

Science Direct Working Paper No S1574-0331(04)70231-3
Number of pages: 10 Posted: 25 May 2017 Last Revised: 09 Dec 2017
C. Milazzo, Patricia Allegretti, Jorge Furlong and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 5 (620,488)

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Physical Chemistry > Spectroscopy, physchem/0203004

12.

A Rather Simple Theoretical Calculation of Heat of Formation of Some Aromatic Nitro Compounds

Science Direct Working Paper No S1574-0331(04)70087-9
Number of pages: 15 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Pablo Duchowicz and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 5 (620,488)

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QSPR theory, Aromatic nitro compounds, Heat of formation, Multivariate regression analysis

13.

Qspr Modeling of Normal Boiling Point of Aldehydes, Ketones and Esters by Means of Nearest Neighboring Codes Correlation Weighting

Science Direct Working Paper No S1574-0331(04)70226-X
Number of pages: 19 Posted: 23 May 2017 Last Revised: 09 Dec 2017
Pablo Duchowicz, Eduardo Alberto Castro and Andrey Toropov
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Mayor de San Andres - Departamento de Quimica
Downloads 5 (620,488)

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Physical Chemistry > Theoretical Chemistry, physchem/0203009

14.

Enol and Enethioenol Occurrence for Some Ketones and Thioketones. Mass Spectrometry and Theoretical Calculations

Science Direct Working Paper No S1574-0331(04)70689-X
Number of pages: 9 Posted: 07 Jun 2017 Last Revised: 13 Jan 2018
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 4 (627,493)

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tautomerism, ketones, mass spectrometry, theoretical calculations

15.

Tautomerism of Lactones and Related Compounds. Mass Spectrometic Data and Theoretical Calculations

Science Direct Working Paper No S1574-0331(04)70639-6
Number of pages: 11 Posted: 07 Jun 2017 Last Revised: 13 Jan 2018
Eduardo Alberto Castro, P.E. Allgretti, M.S. Cortizo, C. Guzmán and J.J.P. Furlong
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 4 (627,493)

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Tautomerism, Lactones, Mass spectrometry, Imidolization

16.

Experimental and Theoretical Study of the Heat of Formation of Formaldehyde Diperoxide

Science Direct Working Paper No S1574-0331(04)70292-1
Number of pages: 8 Posted: 30 May 2017 Last Revised: 09 Dec 2017
J.M. Romero, JM Romero, Laura Leiva, NL Jorge, ME Gómez-Vara and Eduardo Alberto Castro
affiliation not provided to SSRN, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 4 (627,493)

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Organic Chemistry > Organic Chemistry, orgchem/0206003

17.

Prediction of Critical Temperatures and Critical Pressures of Some Industrially Relevant Organic Molecules from Rather Simple Topological Descriptors

Science Direct Working Paper No S1574-0331(04)70466-X
Number of pages: 12 Posted: 26 May 2017 Last Revised: 23 Dec 2017
Pablo Duchowicz and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 4 (627,493)

Abstract:

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Physical Chemistry > Theoretical Chemistry, physchem/0103027

18.

Usual Theoretical Methods Applied to Study Cyclodextrins and Their Complexes

Science Direct Working Paper No S1574-0331(04)70915-7
Number of pages: 12 Posted: 08 Jun 2017 Last Revised: 27 Jan 2018
Eduardo Alberto Castro and DJ Barbiric
Universidad Nacional de La Plata - Departamento de Quimica and University of Buenos Aires (UBA) - Departamento de Fisicoquímica
Downloads 3 (635,418)

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19.

Comparison between Two Different Approaches Toward Atomic Radii

Science Direct Working Paper No S1574-0331(04)70634-7
Number of pages: 8 Posted: 07 Jun 2017 Last Revised: 13 Jan 2018
Eduardo Alberto Castro and Pablo Duchowics
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 3 (635,418)

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Atomic radii, Hybrid-density-functional calculations, Dirac-Breit equations Multivariate regression equations

20.

An Improved Qspr Modeling of Hydrocarbon Dipole Moments

Science Direct Working Paper No S1574-0331(04)70189-7
Number of pages: 12 Posted: 07 Jun 2017 Last Revised: 06 Jan 2018
Igor V. Nesterov, Andrey A. Toropov, Eduardo Alberto Castro and Pablo Duchowics
Scientifical Research Institute, Vostok Holding Innovation Company, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 3 (635,418)

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Dipole moments, Hydrocarbons, QSPR, Topological descriptors, Molecular connectivity method, Multivariable Regression Analysis, E-State Indexes

21.

Current Theoretical Methods to Study Oxane Derivatives

Science Direct Working Paper No S1574-0331(04)70702-X
Number of pages: 18 Posted: 06 Jun 2017 Last Revised: 13 Jan 2018
Eduardo Alberto Castro and Nelly Jorge
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA
Downloads 3 (635,418)

Abstract:

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Organic Chemistry > Other, orgchem/0307002

22.

Qspr Modeling of Gibbs Free Energy of Chemical Transformations of Oil Shale Components During Thermal Treatment

Science Direct Working Paper No S1574-0331(04)70682-7
Number of pages: 11 Posted: 06 Jun 2017 Last Revised: 13 Jan 2018
Eduardo Alberto Castro, A.P. Toropova, A.A. Totopov and D.V. Mukhamedjanova
Universidad Nacional de La Plata - Departamento de Quimica, Uzbekistan Academy of Sciences - Institute of Geology and Geophysics, Uzbekistan Academy of Sciences - Institute of Geology and Geophysics and Uzbekistan Academy of Sciences - Institute of Geology and Geophysics
Downloads 3 (635,418)

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QSPR, Gibbs free energy, Oil shale, Optimization of Correlation Weights of Local Graph Invariants

23.

Improved Correlations between F Nmr Chemical Shifts and Physical Chemistry Properties in Fluorohalohydrocarbons

Science Direct Working Paper No S1574-0331(04)70368-9
Number of pages: 13 Posted: 01 Jun 2017 Last Revised: 16 Dec 2017
Andrés Mercader and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 3 (635,418)

Abstract:

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Physical Chemistry > Computational Chemistry, physchem/0010002

24.

Application of Quantitative Structure-Retention Relationships (Qsrr) to a Set of Organic Bromo and Nitrile Derivatives

Science Direct Working Paper No S1574-0331(04)70395-1
Number of pages: 13 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Gustavo Romanelli, Juan Autino and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 3 (635,418)

Abstract:

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Physical Chemistry > Computational Chemistry, physchem/0011009

25.

Semiempirical Theoretical Study of New Pyranoquinoxaline, Pyrimido (Pyrido) Pyranoquinoxaline and Quinoxalinone Derivatives

Science Direct Working Paper No S1574-0331(04)70125-3
Number of pages: 10 Posted: 25 May 2017 Last Revised: 02 Dec 2017
O.S. Moustafa and Eduardo Alberto Castro
Assiut University - Chemistry Department, Faculty of Science and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 3 (635,418)

Abstract:

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Pyranoquinoxaline, Pyrimido (pyrido) pyranoquinoxaline, Quinoxalinone, Semiempirical method, AM1

26.

Molecular Mechanics Study of the Molecular Structure of Cyclo-(Npx) (N = 2, 3, 4, 5 and X = H, F, Cl) Phosphazenes

Science Direct Working Paper No S1574-0331(04)70072-7
Number of pages: 8 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Verónica Mora, V. Mora, N. Rendtorff and Eduardo Alberto Castro
affiliation not provided to SSRN, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 3 (635,418)

Abstract:

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Physical Chemistry > Theoretical Chemistry, physchem/0110010

27.

Qspr Evaluation of Thermodynamic Properties of Acyclic and Aromatic Compounds

Science Direct Working Paper No S1574-0331(04)70855-3
Number of pages: 10 Posted: 23 May 2017 Last Revised: 30 Dec 2017
Pablo Duchowicz, Eduardo Alberto Castro and AN Pankratov
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Chernyshevskii Saratov State University - Department of Chemistry
Downloads 3 (635,418)

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Thermodynamics, Acyclic and aromatic compounds, QSPR theory, Molecular descriptors, Gibbs free energy, Enthalpy of formation, Entropy

28.

Qspr Modeling the Aqueous Solubility of Alcohols by Optimization of Correlation Weights of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70741-9
Number of pages: 11 Posted: 08 Jun 2017 Last Revised: 20 Jan 2018
P.R. Duchowicza, Eduardo Alberto Castro, A.A. Toropov, I.V. Nesterov and O.M. Nabiev
La Plata University - Chemistry Department, Universidad Nacional de La Plata - Departamento de Quimica, Scientifical Research Institute, Scientifical Research Institute and Uzbekistan Academy of Sciences
Downloads 2 (644,964)

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QSPR, Optimization of Correlation Weights of Local Graph Invaraints, Alcohols Water Solubility

29.

Qspr Modeling of Enthalpies of Formation from Elements of Coordination Compounds by Correlation Weighting of Nearest Neighboring Codes

Science Direct Working Paper No S1574-0331(04)70739-0
Number of pages: 11 Posted: 08 Jun 2017 Last Revised: 20 Jan 2018
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Vostok Holding Innovation Company, Uzbekistan Academy of Sciences and Uzbekistan Academy of Sciences
Downloads 2 (644,964)

Abstract:

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QSPR, Coordination compounds, Enthalpy of formation from elements, Optimization of correlation weights of local graph invariants, Nearest neighboring codes

30.

Qspr Modeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70910-8
Number of pages: 14 Posted: 08 Jun 2017 Last Revised: 27 Jan 2018
Eduardo Alberto Castro, AA Toropov, OM Nabiev, P. Duchowicz and F. Torrens
Universidad Nacional de La Plata - Departamento de Quimica, Scientifical Research Institute, Scientifical Research Institute, Universidad Nacional de La Plata - Departamento de Quimica and University of Valencia - Faculty of Chemistry
Downloads 2 (644,964)

Abstract:

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Hydrocarbon dipole moment, Local graph invariant, QSPR

31.

Qspr Modeling Organic Compounds Gibb's Free Energy by Weighting of Nearest Neighboring Codes

Science Direct Working Paper No S1574-0331(04)70740-7
Number of pages: 24 Posted: 08 Jun 2017 Last Revised: 20 Jan 2018
Eduardo Alberto Castro, A.P. Toropova, A.A. Toropov and D.V. Mukhamedjanov
Universidad Nacional de La Plata - Departamento de Quimica, Uzbekistan Academy of Sciences - Institute of Geology and Geophysics, Scientifical Research Institute and Uzbekistan Academy of Sciences - Institute of Geology and Geophysics
Downloads 2 (644,964)

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QSPR, Gibbs free energy, Local invariant, Nearest neighboring code, Correlation weights

32.

Qspr Modeling of Heat of Formation and Heat of Vaporization of Aliphatic Ketones by Means of Electrotopological Indices

Science Direct Working Paper No S1574-0331(04)70895-4
Number of pages: 14 Posted: 07 Jun 2017 Last Revised: 20 Jan 2018
Damian Marino, Pablo Peruzzo, Germán Krenkel and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Ingeniería de la Producción, Facultad de Ingeniería and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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QSPR, Heat of formation, Heat of vaporization, Aliphatic Ketones, Electrotopological indices

33.

Qspr Calculation of Aromaticity in Some Five-Membered Heteroaromatic Compounds

Science Direct Working Paper No S1574-0331(04)70636-0
Number of pages: 9 Posted: 07 Jun 2017 Last Revised: 13 Jan 2018
Eduardo Alberto Castro and Pablo Duchowics
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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Aromaticity - QSPR Theory, Oxocarbons, Five membered heteroaromatics

34.

Maximum Topological Distances Based Indices as Molecular Descriptors for Qspr. 3 - Calculation of Hydrophobicity of Polyaromatic Hydrocarbons

Science Direct Working Paper No S1574-0331(04)70458-0
Number of pages: 13 Posted: 30 May 2017 Last Revised: 23 Dec 2017
Matías Tueros, Eduardo Alberto Castro and Andrey Toropov
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Vostok Holding Innovation Company
Downloads 2 (644,964)

Abstract:

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Detour matrix, Hydrophobicity, Topological indices, Polyaromatic hydrocarbons, QSAR, QSPR theory

35.

Amelorate Qspr Study of Alkyl Hydroperoxides

Science Direct Working Paper No S1574-0331(04)70459-2
Number of pages: 8 Posted: 30 May 2017 Last Revised: 23 Dec 2017
Gustavo Romanelli, Lázaro Cafferata and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

Abstract:

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Physical Chemistry > Theoretical Chemistry, physchem/0103015

36.

Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70464-6
Number of pages: 7 Posted: 26 May 2017 Last Revised: 23 Dec 2017
Germán Krenkel, Eduardo Alberto Castro and Andrey Toropov
Universidad Nacional de La Plata - Departamento de Ingeniería de la Producción, Facultad de Ingeniería, Universidad Nacional de La Plata - Departamento de Quimica and Vostok Holding Innovation Company
Downloads 2 (644,964)

Abstract:

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Physical Chemistry > Theoretical Chemistry, physchem/0103020

37.

Uv and IR Spectroscopic Study of 1,2,3,4-Tetroxane a Joint Experimental and Theoretical Analysis

Science Direct Working Paper No S1574-0331(04)70271-4
Number of pages: 9 Posted: 26 May 2017 Last Revised: 09 Dec 2017
L.C. Leiva, Laura Leiva, JR Romero, NL Jorge, ME Gómez-Vara and Eduardo Alberto Castro
affiliation not provided to SSRN, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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Organic Chemistry > Spectroscopy, orgchem/0205001

38.

Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds

Science Direct Working Paper No S1574-0331(04)70265-9
Number of pages: 5 Posted: 26 May 2017 Last Revised: 09 Dec 2017
N. Rendtorff, N. Rendtof and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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Physical Chemistry > Theoretical Chemistry, physchem/0205003

39.

Theoretical Study of New Pyranoquinoxaline, Pyrimido (Pyrido) Pyranoquinoxaline and Quinoxalinone Derivatives

Science Direct Working Paper No S1574-0331(04)70116-2
Number of pages: 10 Posted: 24 May 2017 Last Revised: 02 Dec 2017
O.S. Moustafa and Eduardo Alberto Castro
Assiut University - Chemistry Department, Faculty of Science and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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Pyranoquinoxaline, Pyrimido (pyrido) pyranoquinoxaline, Quinoxalinone, Molecular Mechanics, MM Force field

40.

Semiempirical Study of the Molecular Structure of Cyclic (Npx) (N= 2, 3, 4, 5 and X = H, F, Cl) Phosphazenes

Science Direct Working Paper No S1574-0331(04)70088-0
Number of pages: 12 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Verónica Mora, V. Mora and Eduardo Alberto Castro
affiliation not provided to SSRN, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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Physical Chemistry > Computational Chemistry, physchem/0110020

41.

Application of Quantitative Structure-Retention Relationships to Calculate Chromatographic Retention Times of O-Acetylphenyl Esters

Science Direct Working Paper No S1574-0331(04)70083-1
Number of pages: 24 Posted: 24 May 2017 Last Revised: 02 Dec 2017
affiliation not provided to SSRN, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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Quantitative structure-retention relationships, Retention times, o-Acetyl-phenyl esters, Topological descriptors

42.

Qspr Study of Boiling Points of Alkyl Alcohols Via Improved Polynomial Relationships

Science Direct Working Paper No S1574-0331(04)70081-8
Number of pages: 17 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Matías Tueros and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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Physical Chemistry > Computational Chemistry, physchem/0110012

43.

Conformational Study of 1,2-Dioxane Molecule and its Halogenated Derivatives from the Semiempirical Am1 and Pm3 Molecular Orbital Methods

Science Direct Working Paper No S1574-0331(04)70077-6
Number of pages: 12 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Nelly Jorge, L.F.R. Caafferata and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, CEQUINOR, Centro de Química Inorgánica (CONICET, UNLP), Departamento de Química, Facultad de Ciencias Exactas and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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Physical Chemistry > Computational Chemistry, physchem/0110007

44.

Ab Initio Theoretical Study of Substituted Dioxanes: Trans-3,6-Dimethoxy-1,2-Dioxane

Science Direct Working Paper No S1574-0331(04)70224-6
Number of pages: 12 Posted: 23 May 2017 Last Revised: 09 Dec 2017
Nelly Jorge, NL Jorge, Manuel Gómez-Vara and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 2 (644,964)

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Physical Chemistry > Theoretical Chemistry, physchem/0203003

45.

Conformational Analysis of 1,2,4,5-Tetroxane

Science Direct Working Paper No S1574-0331(04)70267-2
Number of pages: 12 Posted: 23 May 2017 Last Revised: 09 Dec 2017
Nelly Jorge, NL Jorge, Manuel Gómez-Vara and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA and Universidad Nacional de La Plata - Departamento de Quimica
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1,2,4,5-Tetroxane, Ab initio methods, Density Functional Methods

46.

Maximum Topological Distances Based Indices as Molecular Descriptors for Qspr. V-Modeling the Free Energy of Hydrocarbons

Science Direct Working Paper No S1574-0331(04)70854-1
Number of pages: 13 Posted: 23 May 2017 Last Revised: 30 Dec 2017
Pablo Duchowicz, RG Siñani, Eduardo Alberto Castro and Andrey Toropov
Universidad Nacional de La Plata - Departamento de Quimica, Vostok Innovation Company, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Mayor de San Andres - Departamento de Quimica
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Gibbs free energy, Distance and detour matrices, Topological descriptors, Hydrocarbons, QSPR theory

47.

Nucleic Acid Quadratic Indices of the “Macromolecular Graph's Nucleotides Adjacency Matrix”. Modeling of Footprints after the Interaction of Paromomycin with the Hiv-1 Ψ-Rna Packaging Region

Science Direct Working Paper No S1574-0331(04)70146-0
Number of pages: 24 Posted: 14 Jun 2017 Last Revised: 06 Jan 2018
Central University of Las Villas - Department of Pharmacy, Central University of Las Villas - Department of Pharmacy, Universidade de Santiago de Compostela - Department of Organic Chemistry, Central University of Las Villas - Department of Drug Design, University of Cienfuegos - Faculty of Informatics, University of Valencia - Institut Universitari de Ciència Molecular and Universidad Nacional de La Plata - Departamento de Quimica
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Footprinting, Paromomycin, RNA VIH-1, TOMOCOMD approach, Nucleic Acid Quadratic Index, QSPR

48.

Qspr Modeling of the Octanol/Water Partition Coefficient of Alcohols by Means of Optimization of Correlation Weights of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70758-4
Number of pages: 16 Posted: 08 Jun 2017 Last Revised: 20 Jan 2018
Universidad Nacional de La Plata, Scientifical Research Institute, Uzbekistan Academy of Sciences, Scientifical Research Institute and Universidad Nacional de La Plata - Departamento de Quimica
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Variable topological descriptors, Correlation weights of local graph invariants Octanol-water partition coefficients, QSPR-Alcohols

49.

Relationships Among Potential-Energy Functions

Science Direct Working Paper No S1574-0331(04)70757-2
Number of pages: 6 Posted: 08 Jun 2017 Last Revised: 20 Jan 2018
Francisco M. Fernández and Eduardo Alberto Castro
Universidad Nacional de La Plata and Universidad Nacional de La Plata - Departamento de Quimica
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70C20, 74B15, 74E40, bond stretching, bond bending, molecular interactions, potential-energy functions, molecular mechanics, mathematical relationships

50.

Theoretical Study on the Interaction of O-Tetrafluorophenylene Mercury with Ethylene and Acetylene

Science Direct Working Paper No S1574-0331(04)70894-2
Number of pages: 9 Posted: 07 Jun 2017 Last Revised: 20 Jan 2018
Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica
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μ-η:η:η:η:η:η bonding mode, -tetrafluorophenylene mercury, ethylene - acetylene, AM1 semiempirical method

51.

Optimized Calculation on the Inhibition of Carbonic Anhydrase Isozymes I and Ii by Some Phenyl and Pyridil Substituted Sulfanilamide Schiff's Bases

Science Direct Working Paper No S1574-0331(04)70896-6
Number of pages: 13 Posted: 07 Jun 2017 Last Revised: 20 Jan 2018
Germán Krenkel and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Ingeniería de la Producción, Facultad de Ingeniería and Universidad Nacional de La Plata - Departamento de Quimica
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QSAR theory, Carbonic anhydrase isozymes, Phenyl and pyridil substituted sulfanilamide Schiffs bases

52.

Comparisons Among Different Aproaches Toward Atomic Radii

Science Direct Working Paper No S1574-0331(04)70633-5
Number of pages: 13 Posted: 07 Jun 2017 Last Revised: 13 Jan 2018
Eduardo Alberto Castro and P. Duchowicz
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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Atomic radii, Solid-state density, Main block elements, d Transition metals

53.

Improved Statistical and Theoretical Analysis of Fluorophilicity

Science Direct Working Paper No S1574-0331(04)70681-5
Number of pages: 10 Posted: 06 Jun 2017 Last Revised: 13 Jan 2018
Pablo Duchowicz, Francisco Fernández and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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Physical Chemistry > Theoretical Chemistry, physchem/0306005

54.

Qsar Study of the Toxic Action of Aliphatic Compounds to the Bacteria Vibrio Fisheri Based on Correlation Weighting of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70683-9
Number of pages: 12 Posted: 06 Jun 2017 Last Revised: 13 Jan 2018
Eduardo Alberto Castro, Andrey Toropov, Alexandra Nesterova and Azizbek Nazarov
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Mayor de San Andres - Departamento de Quimica, Uzbekistan Academy of Sciences and Uzbekistan Academy of Sciences
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QSAR, acute toxicity, Tetrahymenapyriformis, Optimization of correlation weights of local graph invariants, Graph of Atomic Orbitals

55.

Theoretical Study of the 3,6-Dimethoxy-1,2 Dioxane Molecule

Science Direct Working Paper No S1574-0331(04)70417-8
Number of pages: 12 Posted: 31 May 2017 Last Revised: 16 Dec 2017
N. Jorge, Manuel Gómez-Vara, Lázaro Cafferata and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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Organic Chemistry > Other, orgchem/0101001

56.

Conformational Study of 2-Dioxane Molecule and its Halogenated Derivatives from the Semiempirical Am and Pm3 Molecular Orbital Methods

Science Direct Working Paper No S1574-0331(04)70468-3
Number of pages: 12 Posted: 30 May 2017 Last Revised: 23 Dec 2017
Nelly Jorge, Manuel Gómez-Vara, Lázaro Cafferata and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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Physical Chemistry > Theoretical Chemistry, physchem/0103029

57.

Calculation of Pk Values of Flavylium Salts from the Optimization of Correlation Weights of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70470-1
Number of pages: 14 Posted: 30 May 2017 Last Revised: 23 Dec 2017
Pablo Peruzzo, Damian Marino, Eduardo Alberto Castro and Andrey Toropov
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Vostok Holding Innovation Company
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Physical Chemistry > Theoretical Chemistry, physchem/0103031

58.

Upgrading the Wiener Index

Science Direct Working Paper No S1574-0331(04)70285-4
Number of pages: 7 Posted: 30 May 2017 Last Revised: 09 Dec 2017
I. Gutman, Damian Marino, Pablo Peruzzo and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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Wiener index, topological index, 3D-structure descriptors, chemical graph theory, QSPR, QSAR

59.

Theoretical Study of the -3,6-Dimethoxy-1,2,4-Trioxane Molecule

Science Direct Working Paper No S1574-0331(04)70461-0
Number of pages: 13 Posted: 30 May 2017 Last Revised: 23 Dec 2017
Nelly Jorge, Manuel Gómez-Vara, Lázaro Cafferata and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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-3,6-dimethoxy-1,2,4-trioxane, AM1 and PM3 methods, Organic Peroxides

60.

Effect of ß-Cyclodextrin on the Hydrolisis of N-Phenylphtalamide and N-Adamantylphtalamide. - a Two-Sided Semiempirical Approach

Science Direct Working Paper No S1574-0331(04)70284-2
Number of pages: 10 Posted: 30 May 2017 Last Revised: 09 Dec 2017
affiliation not provided to SSRN, Universidad Nacional de Córdoba - Instituto de Investigaciones en Físico Química, Universidad Nacional de Córdoba - Instituto de Investigaciones en Físico Química, University of Buenos Aires (UBA) - Facultad de Ciencias Exactas y Naturales and Universidad Nacional de La Plata - Departamento de Quimica
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inclusion complexes, phtalamides, cyclodextrins

61.

An Optimal Characterization of Structure by Means of a Hydrogen Bonding Parameter and Several Molecular Connectivity and Complexity Indices

Science Direct Working Paper No S1574-0331(04)70469-5
Number of pages: 11 Posted: 26 May 2017 Last Revised: 23 Dec 2017
J.A. Marinich, F. Maguna, N.B. Okulik and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Facultad de Agroindustrias, Universidad Nacional del Nordeste - Facultad de Agroindustrias, Universidad Nacional del Nordeste - Facultad de Agroindustrias and Universidad Nacional de La Plata - Departamento de Quimica
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Physical Chemistry > Theoretical Chemistry, physchem/0103030

62.

Calculation of Total Molecular Electronic Energies from Correlation Weighting of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70462-2
Number of pages: 12 Posted: 26 May 2017 Last Revised: 23 Dec 2017
Andrés Mercader, Eduardo Alberto Castro and Andrey Toropov
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Vostok Holding Innovation Company
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Electronic energy, Graph invariants, Theory QSAR/QSPR, Topological descriptors

63.

Structure-Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70269-6
Number of pages: 15 Posted: 26 May 2017 Last Revised: 09 Dec 2017
Pablo Duchowicz, Andrey A. Toropov and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Vostok Holding Innovation Company and Universidad Nacional de La Plata - Departamento de Quimica
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Quantitative Structure-Activity Relationships (QSAR), Correlation Weights of Local Graph Invariants, 50% Population Growth Inhibition, Labeled Hydrogen-Filled Graphs

64.

Improved Correlation between Theoretical and Experimental Determination of Heat of Formation of Some Aliphatic Nitro Compounds

Science Direct Working Paper No S1574-0331(04)70264-7
Number of pages: 10 Posted: 26 May 2017 Last Revised: 09 Dec 2017
Pablo Duchowicz, PC Chen and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica, Hsiuping University of Science and Technology - Department of Chemical Engineering and Universidad Nacional de La Plata - Departamento de Quimica
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Heat of formation, Aliphatic nitro compounds, Semi-empirical methods

65.

Improved Atom Equivalents Method for Converting Density Functional Theory Energies Calculated on Molecular Mechanics Structures to Heats of Formation

Science Direct Working Paper No S1574-0331(04)70467-1
Number of pages: 14 Posted: 26 May 2017 Last Revised: 23 Dec 2017
Pablo Duchowicz and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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Physical Chemistry > Theoretical Chemistry, physchem/0103028

66.

Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70460-9
Number of pages: 8 Posted: 26 May 2017 Last Revised: 23 Dec 2017
Germán Krenkel, Eduardo Alberto Castro and Andrey Toropov
Universidad Nacional de La Plata - Departamento de Ingeniería de la Producción, Facultad de Ingeniería, Universidad Nacional de La Plata - Departamento de Quimica and Vostok Holding Innovation Company
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Physical Chemistry > Theoretical Chemistry, physchem/0103016

67.

Ab Initio Theoretical Study of Substituted Trioxanes: Trans-3,6-Dimethoxy-1,2,4-Trioxane

Science Direct Working Paper No S1574-0331(04)70139-3
Number of pages: 9 Posted: 25 May 2017 Last Revised: 02 Dec 2017
N. Jorge, Manuel Gómez-Vara, Lázaro Cafferata and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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molecular orbital method, Substituted trioxanes, -3,6-dimethoxy-1,2,4-trioxane, Equilibrium geometrical structure

68.

Improved Simplified Scheme of Atom Equivalents to Calculate Enthalpies of Formation of Alkyl Radicals

Science Direct Working Paper No S1574-0331(04)70086-7
Number of pages: 7 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica
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Physical Chemistry > Computational Chemistry, physchem/0110017

69.

Theoretical Study of Substituted Trioxanes: Trans-3,6-Dimethoxy-1,2,4-Trioxane

Science Direct Working Paper No S1574-0331(04)70085-5
Number of pages: 12 Posted: 24 May 2017 Last Revised: 02 Dec 2017
N. Jorge, M.E. Gómez-Vara, Lázaro Cafferata and Eduardo Alberto Castro
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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Physical Chemistry > Computational Chemistry, physchem/0110016

70.

Qspr Study of the Acidity of Carbon Acids in Aqueous Solutions

Science Direct Working Paper No S1574-0331(04)70229-5
Number of pages: 10 Posted: 23 May 2017 Last Revised: 09 Dec 2017
Pablo Duchowicz and Eduardo Alberto Castro
Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
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Carbon acids, QSPR analysis, Atom and bond descriptors, pK data

71.

Qspr Modeling of Lipophilicity by Means of Correlation Weights of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70223-4
Number of pages: 17 Posted: 23 May 2017 Last Revised: 09 Dec 2017
Damian Marino, Pablo Peruzzo, Eduardo Alberto Castro and Andrey Toropov
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Mayor de San Andres - Departamento de Quimica
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QSPR, Lipophilicity, Correlation weights, Local graph invariants